Next Generation Models for Crystal Morphology Prediction – a Collaboration between ETC & Ucsb
AIChE Annual Meeting
2022
2022 Annual Meeting
Pharmaceutical Discovery, Development and Manufacturing Forum
Panel Session: Pre-competitive Collaborations Through The Enabling Technologies Consortium (ETC)
Wednesday, November 16, 2022 - 1:09pm to 1:21pm
In recent years, a collaboration between our team at UCSB and the ETC Consortium has helped advance the model development to predict morphology and shape of organic crystals grown from solution. The models are based on surface integration kinetics as the rate determining step. The key features that have been or are continuing to be addressed include: (1) importance of optimization of the hydrogen positions in the crystal structure file, (2) use of the COSMO-SAC property model to estimate solvent-modified bond energies between growth units on the step edges that flow across crystal faces, (3) models for calculating the density of kink sites along step edges at high supersaturation (i.e., liberation from equilibrium Boltzmann statistics), (4) nonlinear step velocity models suitable for use at high supersaturation, (5) importance of validating the classical atom-atom force field from among those available (e.g., GAFF, CLP, Lifson, etc.). These advances either have been or are currently being incorporated into our digital design aid ADDICT. Sponsor testing and feedback has been a valuable source of inspiration.